butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate

C25H27N3O7 — CID 19170173

IUPACbutyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C25H27N3O7/c1-2-3-15-35-25(32)17-9-7-10-18(16-17)26-21(29)13-5-4-6-14-27-23(30)19-11-8-12-20(28(33)34)22(19)24(27)31/h7-12,16H,2-6,13-15H2,1H3,(H,26,29)
InChIKeySHESGGMFJODFAT-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.35
Rot. Bonds12

About butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate

butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate (PubChem CID 19170173) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
PubChem CID19170173
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Namebutyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C25H27N3O7/c1-2-3-15-35-25(32)17-9-7-10-18(16-17)26-21(29)13-5-4-6-14-27-23(30)19-11-8-12-20(28(33)34)22(19)24(27)31/h7-12,16H,2-6,13-15H2,1H3,(H,26,29)
InChIKeySHESGGMFJODFAT-UHFFFAOYSA-N
XLogP4.35
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19170047
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate
CID 108731975
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549806
ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate
CID 108731973
propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
CID 7233418
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318

Frequently Asked Questions

What is the IUPAC name of butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate?
The IUPAC name of butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate (CID 19170173) is butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate.
What is the SMILES notation for butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate?
The canonical SMILES for butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate is CCCCOC(=O)c1cccc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate?
The InChIKey is SHESGGMFJODFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-2-3-15-35-25(32)17-9-7-10-18(16-17)26-21(29)13-5-4-6-14-27-23(30)19-11-8-12-20(28(33)34)22(19)24(27)31/h7-12,16H,2-6,13-15H2,1H3,(H,26,29).
What are the key properties of butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate?
butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate has a molecular weight of 481.51 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate is sourced from PubChem (CID 19170173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).